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NCID-ZINC01721304

MMsINC code: MMs02346168

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O(C)c1ccc(nc1C)C(=O)[O-]

InChI:

InChI=1/C8H9NO3/c1-5-7(12-2)4-3-6(9-5)8(10)11/h3-4H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.87328	SlogP: -0.23788	Reactive groups: 0

Topological Properties
Globularity: 0.0303672	Sterimol/B1: 2.23783	Sterimol/B2: 2.38845	Sterimol/B3: 2.38887
Sterimol/B4: 6.31658	Sterimol/L: 11.5313

Surface and Volume Properties
Accessible surface: 352.566	Positive charged surface: 219.909	Negative charged surface: 132.657	Volume: 153.375
Hydrophobic surface: 247.221	Hydrophilic surface: 105.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02346167
NCID-ZINC01721304